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Diethyl 1,3-Acetonedicarboxylate
CAS: 105-50-0 | C9H14O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-50-0
Molecular Formula:
C9H14O5
Molecular Mass:
202.21 g/mol
Names and Synonyms:
Diethyl 1,3-Acetonedicarboxylate
Pentanedioic acid, 3-oxo-, 1,5-diethyl ester
Diethyl 1,3-acetonedicarboxylate
Diethyl 2-oxopropane-1,3-dicarboxylate
Diethyl 3-ketoglutarate
β-Ketoglutaric acid diethyl ester
Diethyl β-ketoglutarate
NSC 9013
1,3-Acetonedicarboxylic acid diethyl ester
1,5-Diethyl 3-oxopentanedioate
Glutaric acid, 3-oxo-, diethyl ester
Pentanedioic acid, 3-oxo-, diethyl ester
Glutaric acid, β-oxo-, diethyl ester
Diethyl acetonedicarboxylate
Diethyl 3-oxoglutarate
3-Oxopentanedioic acid diethyl ester
Diethyl 3-oxopentanedioate
Diethyl β-oxoglutarate
Acetonedicarboxylic acid diethyl ester
Identifiers:
SMILES:
CCOC(=O)CC(=O)CC(=O)OCC
InChI:
InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3
Key Properties
Boiling Point
250 °C
CAS Common Chemistry
Melting Point
125 °C
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.21 g/mol | CAS Common Chemistry |
| 202.20599999999996 g/mol | RDKit | |
| 202.084123548 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.032 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 250 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)CC(=O)CC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H14O5/c1-3-13-8(11)5-7(10)6-9(12)14-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSANYRMTSBBUCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125 °C | CAS Common Chemistry |
| Name | Diethyl 1,3-acetonedicarboxylate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.67 Ų | RDKit |
| LogP | 0.4619 | RDKit |
| Molar Refractivity | 47.507000000000026 | RDKit |
